5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H14BrN3O2S2 — CID 91270510

IUPAC5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccnc2Sc2ccc(Br)cc2)C(=O)NC1=S
InChIInChI=1S/C19H14BrN3O2S2/c1-2-10-23-18(25)15(16(24)22-19(23)26)11-12-4-3-9-21-17(12)27-14-7-5-13(20)6-8-14/h2-9,11H,1,10H2,(H,22,24,26)
InChIKeyPXMQNIQHNGMGCK-UHFFFAOYSA-N
MW460.38 g/mol
LogP3.81
Rot. Bonds5

About 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91270510) has the molecular formula C19H14BrN3O2S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91270510
Molecular FormulaC19H14BrN3O2S2
Molecular Weight460.38 g/mol
Exact Mass458.97
IUPAC Name5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccnc2Sc2ccc(Br)cc2)C(=O)NC1=S
InChIInChI=1S/C19H14BrN3O2S2/c1-2-10-23-18(25)15(16(24)22-19(23)26)11-12-4-3-9-21-17(12)27-14-7-5-13(20)6-8-14/h2-9,11H,1,10H2,(H,22,24,26)
InChIKeyPXMQNIQHNGMGCK-UHFFFAOYSA-N
XLogP3.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90966212
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[(4-amino-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90734062
5-(1-benzothiophen-3-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91251863
5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90998311
(5Z)-5-[(2-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124671587

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91270510) is 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cccnc2Sc2ccc(Br)cc2)C(=O)NC1=S.
What is the InChIKey of 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PXMQNIQHNGMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S2/c1-2-10-23-18(25)15(16(24)22-19(23)26)11-12-4-3-9-21-17(12)27-14-7-5-13(20)6-8-14/h2-9,11H,1,10H2,(H,22,24,26).
What are the key properties of 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 460.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenyl)sulfanyl-3-pyridinyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91270510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).